2-Chloro-3-(6-chlorohexanoyl)pyridine , CAS No.914203-37-5

CAS: 914203-37-5 Cat. No.: C1270623 Fórmula: C₁₁H₁₃Cl₂NO Peso molecular: 246.13 PubChem CID: 24723370

Storage

Room temperature

Shipped In

Normal

Specifications

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Nomes e identificadores

Sorrisos canónicos

C1=CC(=C(N=C1)Cl)C(=O)CCCCCCl

IUPAC Name

6-chloro-1-(2-chloropyridin-3-yl)hexan-1-one

InChIKey

YUWNGQAOWCFSCO-UHFFFAOYSA-N

INCHI

1S/C11H13Cl2NO/c12-7-3-1-2-6-10(15)9-5-4-8-14-11(9)13/h4-5,8H,1-3,6-7H2

SMILES isoméricas

C1=CC(=C(N=C1)Cl)C(=O)CCCCCCl

PubChem CID

24723370

Peso molecular

246.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Aryl alkyl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones
• Direct Parent: Aryl alkyl ketones
• Alternative Parents: 2-halopyridines Aryl chlorides Vinylogous halides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl alkyl ketone - 2-halopyridine - Aryl chloride - Aryl halide - Pyridine - Vinylogous halide - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriedades químicas e físicas

• Peso molecular: 246.130 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 245.037 Da
• Monoisotopic Mass: 245.037 Da
• Topological Polar Surface Area: 30.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 199.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1